<![CDATA[Multiwfn forum / DEXTER excitation energy transfer calculation]]> http://sobereva.com/wfnbbs/viewtopic.php?id=1668 Mon, 02 Jun 2025 10:50:33 +0000 FluxBB <![CDATA[Re: DEXTER excitation energy transfer calculation]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=5120#p5120 Multiwfn is not able to calculate dexter eet, but you can use Multiwfn to evaluate product of MO overlaps.

Please check Section 4.100.15 of Multiwfn manual on how to calculate intermolecular orbital overlap.

]]> Mon, 02 Jun 2025 10:50:33 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=5120#p5120 <![CDATA[DEXTER excitation energy transfer calculation]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=5119#p5119 Dear all,

I am interesing in calculation of exchange mechanism of energy transfer (also known dexter type). It here (10.1021/acs.jpcc.0c06694) was shown, that dexter type of EET can be approximated with a product of MO overlaps. Is it possible to compute dexter eet using Multiwfn software?

Thank you.

]]> Mon, 02 Jun 2025 09:41:00 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=5119#p5119